CAS 77960-22-6|4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid|4-Oxo-3-phenethyl-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid|4-oxo-3-(2-phen...

General Information

Structure

Molecular Formula

C₁₇H₁₇NO₄

Molecular Mass

299.32118

Exact Mass

299.11575803

Charge

InChI

InChI=1S/C17H17NO4/c19-15-14-13(16(20)21)12-6-8-17(14,22-12)10-18(15)9-7-11-4-2-1-3-5-11/h1-6,8,12-14H,7,9-10H2,(H,20,21)

InChIKey

MPBLVPMGVIUHFH-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1C2C=CC3(C1C(=O)N(C3)CCc1ccccc1)O2

Isomeric Smiles

C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)CCc1ccccc1

Calculated Properties

JChem

Acid pKa

4.077853

H Acceptors

H Donor

LogD (pH = 5.5)

-0.26623178

LogD (pH = 7.4)

-1.9440655

Log P

1.1686634

Molar Refractivity

79.3191

Polarizability

30.600044

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

Synonyms

4-Oxo-3-phenethyl-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

IUPAC name

4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties